123 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.755400 0.000000 0.000000 }, { -2.585138 15.425683 0.000000 }, { 2.585138 7.712847 13.359030 }] Cu 5.170269 3.856424 6.679515 0.811254 Cu 0.000000 11.569265 6.679515 0.825805 Cu 2.585131 7.712841 0.000000 0.822348 H 5.735376 20.165999 9.749420 0.181689 H 4.800075 20.038738 10.998489 0.174722 H 7.337129 5.904184 10.114122 0.183042 H 3.131889 18.574069 10.719286 0.144693 H 2.031399 17.072379 11.674456 0.127809 H 7.012690 17.711002 8.877075 0.117973 H 5.483327 16.739184 10.258399 0.087862 H 8.167472 16.128328 12.954251 0.083561 H 2.020024 2.972531 3.609610 0.181697 H 2.955325 3.099792 2.360541 0.174716 H 0.418271 17.234346 3.244908 0.183054 H 4.623511 4.564461 2.639744 0.144682 H 5.724001 6.066151 1.684574 0.127818 H 0.742710 5.427528 4.481955 0.117963 H 2.272073 6.399346 3.100631 0.087842 H -0.412072 7.010202 0.404779 0.083573 H 3.150242 13.785935 4.379090 0.181521 H 2.214940 14.931291 3.864767 0.174778 H 2.166856 13.519841 3.188800 0.182604 H 0.546754 15.421829 5.272809 0.144065 H -0.553738 16.999876 6.095725 0.126952 H 4.427557 14.257962 6.941352 0.118029 H 2.898192 15.940132 7.092309 0.088059 H 5.582335 18.580238 6.273400 0.083753 H 4.605158 9.352595 8.979940 0.181521 H 5.540460 8.207239 9.494263 0.174770 H 5.588544 9.618689 10.170230 0.182603 H 7.208646 7.716701 8.086221 0.144053 H 8.309138 6.138654 7.263305 0.126951 H 3.327843 8.880568 6.417678 0.118033 H 4.857208 7.198398 6.266721 0.088077 H 2.173065 4.558292 7.085630 0.083711 H 8.320513 12.325126 12.589550 0.181417 H 7.385212 11.307031 11.854803 0.174802 H 4.751991 3.714504 0.056108 0.182350 H 5.717024 12.281162 10.725965 0.145162 H 4.616532 12.204804 8.947878 0.127361 H 1.842426 14.308097 10.899633 0.117414 H 8.068460 13.597743 9.367352 0.087423 H 2.997204 11.568494 7.490408 0.082751 H -0.565113 10.813404 0.769480 0.181415 H 0.370188 11.831499 1.504227 0.174796 H 3.003409 19.424026 13.302922 0.182345 H 2.038376 10.857368 2.633065 0.145156 H 3.138868 10.933726 4.411152 0.127366 H 5.912974 8.830433 2.459397 0.117410 H -0.313060 9.540787 3.991678 0.087420 H 4.758196 11.570036 5.868622 0.082742 C 4.869873 20.378874 10.104770 -0.589071 C 3.811261 19.751820 9.247922 0.528290 C 2.938779 18.837154 9.847609 -0.514034 C 1.813470 18.289928 9.257273 0.387459 C 0.836291 17.553892 10.122538 0.061550 C 1.156589 17.034664 11.358515 -0.173742 C 7.277150 17.407424 9.715755 -0.172153 C 6.362014 16.815541 10.552565 0.090270 C 7.927830 16.462911 12.118243 0.079360 C 2.885527 2.759656 3.254260 -0.589088 C 3.944139 3.386710 4.111108 0.528288 C 4.816621 4.301376 3.511421 -0.514015 C 5.941930 4.848602 4.101757 0.387500 C 6.919109 5.584638 3.236492 0.061503 C 6.598811 6.103866 2.000515 -0.173782 C 0.478250 5.731106 3.643275 -0.172143 C 1.393386 6.322989 2.806465 0.090254 C -0.172430 6.675619 1.240787 0.079374 C 2.284739 13.987240 4.017060 -0.589184 C 1.226127 13.558715 4.988529 0.529761 C 0.353645 14.535392 5.480809 -0.512202 C 6.983737 14.297760 6.249889 0.389336 C 6.006556 15.415119 6.454683 0.060897 C 6.326854 16.745121 6.286359 -0.173019 C 4.692016 15.136069 6.784918 -0.172989 C 3.776879 16.156709 6.879099 0.088600 C 5.342693 17.688942 6.401647 0.078851 C 5.470661 9.151290 9.341970 -0.589235 C 6.529273 9.579815 8.370501 0.529788 C 7.401755 8.603138 7.878221 -0.512232 C 0.771663 8.840770 7.109141 0.389369 C 1.748844 7.723411 6.904347 0.060854 C 1.428546 6.393409 7.072671 -0.173012 C 3.063384 8.002461 6.574112 -0.172999 C 3.978521 6.981821 6.479931 0.088581 C 2.412707 5.449588 6.957383 0.078840 C 7.455011 11.910946 12.596229 -0.586523 C 6.396398 12.966526 12.481609 0.527802 C 5.523915 12.904514 11.389642 -0.512586 C 4.398606 13.689373 11.210898 0.388015 C 3.421425 13.308049 10.140840 0.061732 C 3.741723 12.497275 9.073186 -0.174206 C 2.106885 13.733567 10.217387 -0.173693 C 1.191747 13.304810 9.286396 0.091611 C 2.757562 12.125207 8.198170 0.081693 C 0.300389 11.227584 0.762801 -0.586502 C 1.359002 10.172004 0.877421 0.527802 C 2.231485 10.234016 1.969388 -0.512553 C 3.356794 9.449157 2.148132 0.387982 C 4.333975 9.830481 3.218190 0.061779 C 4.013677 10.641255 4.285844 -0.174225 C 5.648515 9.404963 3.141643 -0.173674 C 6.563653 9.833720 4.072634 0.091606 C 4.997838 11.013323 5.160860 0.081692 N 6.659046 16.350920 11.753007 -0.263899 N 1.096354 6.787610 1.606023 -0.263882 N 4.073910 17.428634 6.681252 -0.258171 N 3.681490 5.709896 6.677778 -0.258170 N 1.488779 12.497506 8.283801 -0.261120 N 6.266621 10.641024 5.075229 -0.261097 O 1.485416 18.397521 8.036124 -0.465222 O 6.360723 4.681081 8.042136 -0.480681 O 6.269984 4.741009 5.322906 -0.465241 O 1.394677 18.457449 5.316894 -0.480675 O 6.655684 13.186417 6.767284 -0.470470 O 1.190453 12.337001 5.284031 -0.485072 O 1.099716 9.952113 6.591746 -0.470420 O 6.564947 10.801529 8.074999 -0.485004 O 4.070553 14.693122 11.914652 -0.465563 O 3.775585 6.120448 0.032863 -0.481120 O 3.684847 8.445408 1.444378 -0.465556 O 3.979815 17.018082 13.326167 -0.481124 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 5.170269 3.856424 6.679515 0.811254 67.120702 0.11388229E+04 0.31593458E+05 13.880085 11.383718 1.737879 2.459116 0.997744 41.207720 100.655627 0.517395 0.426720 -1.140343 -0.000013 -0.000006 -0.000027 0.000031 0.177576 0.001762 -0.009501 0.122084 0.142372 -0.211799 0.047610 0.164190 16.545816 14.129627 -1.868000 0.294883 14.280136 -3.997972 21.227685 0.779550 2 Cu 0.000000 11.569265 6.679515 0.825805 66.188092 0.11197344E+04 0.30904575E+05 13.701326 11.245264 1.783258 2.475668 0.998054 41.005732 99.606487 0.524014 0.423502 -1.143551 0.000009 -0.000016 0.000009 0.000021 -0.087083 -0.153934 -0.051709 0.015366 -0.177973 -0.210434 0.046568 0.163865 16.320893 13.944918 1.157805 1.434768 22.623055 -1.003876 12.394705 0.750794 3 Cu 2.585131 7.712841 0.000000 0.822348 66.322416 0.11228057E+04 0.31018748E+05 13.736737 11.275103 1.768798 2.471175 0.998009 41.016346 99.765429 0.522178 0.424588 -1.142517 0.000001 0.000017 0.000014 0.000022 -0.090514 0.153149 0.061914 0.031709 -0.129947 -0.211964 0.047304 0.164659 16.363326 13.987036 0.666488 -1.743306 15.857016 4.932300 19.245927 0.759020 4 H 5.735376 20.165999 9.749420 0.181689 0.950414 0.69983643E+01 0.66424783E+02 1.608043 1.553448 -0.950065 2.455405 0.998996 3.188261 8.767597 0.499051 1.293088 -0.707305 0.009353 -0.004435 -0.007616 0.012852 -0.000901 -0.001718 0.005494 0.008192 0.009452 -0.008306 0.001619 0.006687 1.617986 2.041521 -0.167829 -0.272978 1.392006 0.003810 1.420430 0.000207 5 H 4.800075 20.038738 10.998489 0.174722 0.940646 0.66415660E+01 0.61509743E+02 1.528262 1.459954 -0.885970 2.482125 0.999672 3.013813 7.885882 0.549533 1.203480 -0.728422 -0.004474 -0.009157 0.008768 0.013444 0.004595 0.000459 -0.004017 -0.002136 0.004405 -0.006575 0.000496 0.006079 1.550776 1.274833 0.052724 -0.043318 1.394058 -0.313145 1.983438 0.000891 6 H 7.337129 5.904184 10.114122 0.183042 0.941391 0.66403374E+01 0.61520149E+02 1.534227 1.462733 -0.842105 2.506127 0.999796 2.995042 7.848413 0.547151 1.208290 -0.727404 -0.003753 0.010378 -0.002531 0.011322 -0.002841 0.002823 -0.000049 -0.003918 -0.003063 -0.004707 0.000341 0.004366 1.560905 1.231387 -0.076036 0.004379 2.180338 -0.069317 1.270991 -0.000010 7 H 3.131889 18.574069 10.719286 0.144693 0.984504 0.71796392E+01 0.69645805E+02 1.712817 1.623812 -1.562531 2.147593 0.992513 3.789912 11.079305 0.458473 1.377210 -0.685617 0.008955 -0.013145 0.023855 0.028671 0.011563 0.006573 -0.007706 0.007068 0.010205 -0.018464 0.007909 0.010555 1.762887 1.583184 0.118836 0.088356 1.537612 -0.337373 2.167865 0.000211 8 H 2.031399 17.072379 11.674456 0.127809 0.941667 0.65869516E+01 0.62764906E+02 1.689749 1.577724 -1.312403 2.262890 0.994099 3.758166 11.020165 0.453592 1.417127 -0.678242 0.032314 -0.000989 0.008647 0.033466 0.002901 -0.002664 -0.006063 0.012983 0.005783 -0.010565 0.001609 0.008956 1.748569 2.194793 0.099889 0.281439 1.413007 -0.081502 1.637906 0.000229 9 H 7.012690 17.711002 8.877075 0.117973 0.951098 0.67841773E+01 0.64829159E+02 1.671168 1.578084 -1.248304 2.281869 0.995952 3.729395 10.790979 0.465627 1.376558 -0.686279 -0.008283 0.010898 -0.030114 0.033079 -0.000005 0.004976 -0.009285 0.011198 0.003722 -0.012948 0.002264 0.010685 1.717455 1.546432 -0.058277 0.227644 1.463994 -0.311165 2.141940 0.000529 10 H 5.483327 16.739184 10.258399 0.087862 1.037116 0.74095458E+01 0.71796220E+02 1.726693 1.616329 -0.942578 2.424375 0.997687 3.624424 10.283169 0.478076 1.322207 -0.698894 -0.040950 -0.004910 -0.012146 0.042994 0.005361 0.003625 -0.006633 0.020818 0.011057 -0.016245 0.005576 0.010669 1.781060 2.407458 0.077836 0.268596 1.403871 -0.043513 1.531851 0.000274 11 H 8.167472 16.128328 12.954251 0.083561 1.056127 0.72869577E+01 0.70812847E+02 1.791185 1.631810 -1.162222 2.316051 0.994904 3.824537 11.120223 0.459956 1.370327 -0.687801 0.010959 -0.016163 0.038368 0.043052 0.001057 0.007350 -0.009304 0.011554 0.015767 -0.014261 0.000553 0.013708 1.900429 1.585233 -0.068370 0.181603 1.548954 -0.425880 2.567099 0.000063 12 H 2.020024 2.972531 3.609610 0.181697 0.950404 0.69982753E+01 0.66423765E+02 1.608033 1.553440 -0.950072 2.455404 0.998996 3.188250 8.767572 0.499051 1.293091 -0.707304 -0.009352 0.004437 0.007615 0.012851 -0.000900 -0.001718 0.005494 0.008190 0.009452 -0.008306 0.001618 0.006687 1.617976 2.041504 -0.167828 -0.272974 1.392001 0.003810 1.420422 0.000199 13 H 2.955325 3.099792 2.360541 0.174716 0.940636 0.66415001E+01 0.61509110E+02 1.528269 1.459961 -0.886001 2.482117 0.999672 3.013803 7.885909 0.549522 1.203504 -0.728416 0.004472 0.009159 -0.008768 0.013444 0.004595 0.000459 -0.004016 -0.002138 0.004404 -0.006575 0.000496 0.006079 1.550783 1.274839 0.052724 -0.043317 1.394065 -0.313146 1.983444 0.000887 14 H 0.418271 17.234346 3.244908 0.183054 0.941413 0.66405289E+01 0.61522318E+02 1.534238 1.462743 -0.842105 2.506119 0.999796 2.995093 7.848551 0.547156 1.208272 -0.727407 0.003751 -0.010377 0.002528 0.011320 -0.002841 0.002823 -0.000049 -0.003917 -0.003061 -0.004707 0.000341 0.004365 1.560917 1.231396 -0.076035 0.004379 2.180354 -0.069318 1.271000 -0.000001 15 H 4.623511 4.564461 2.639744 0.144682 0.984506 0.71796623E+01 0.69646145E+02 1.712828 1.623822 -1.562543 2.147589 0.992513 3.789927 11.079389 0.458468 1.377222 -0.685615 -0.008956 0.013146 -0.023855 0.028672 0.011563 0.006573 -0.007706 0.007068 0.010205 -0.018464 0.007909 0.010555 1.762899 1.583193 0.118837 0.088358 1.537621 -0.337377 2.167881 0.000211 16 H 5.724001 6.066151 1.684574 0.127818 0.941653 0.65868406E+01 0.62763524E+02 1.689725 1.577705 -1.312333 2.262922 0.994100 3.758122 11.019973 0.453597 1.417117 -0.678244 -0.032314 0.000989 -0.008645 0.033465 0.002902 -0.002664 -0.006063 0.012983 0.005784 -0.010565 0.001609 0.008956 1.748542 2.194750 0.099887 0.281428 1.412992 -0.081501 1.637886 0.000222 17 H 0.742710 5.427528 4.481955 0.117963 0.951138 0.67845296E+01 0.64833341E+02 1.671210 1.578121 -1.248348 2.281839 0.995952 3.729494 10.791319 0.465624 1.376550 -0.686280 0.008284 -0.010896 0.030113 0.033078 -0.000005 0.004976 -0.009285 0.011200 0.003721 -0.012949 0.002264 0.010685 1.717499 1.546469 -0.058280 0.227655 1.464026 -0.311178 2.142003 0.000532 18 H 2.272073 6.399346 3.100631 0.087842 1.037133 0.74097048E+01 0.71798149E+02 1.726714 1.616348 -0.942578 2.424370 0.997687 3.624475 10.283343 0.478072 1.322210 -0.698894 0.040949 0.004909 0.012148 0.042994 0.005360 0.003625 -0.006634 0.020818 0.011056 -0.016245 0.005576 0.010669 1.781081 2.407487 0.077837 0.268598 1.403888 -0.043514 1.531869 0.000266 19 H -0.412072 7.010202 0.404779 0.083573 1.056153 0.72871677E+01 0.70815294E+02 1.791199 1.631820 -1.162207 2.316052 0.994905 3.824576 11.120315 0.459961 1.370304 -0.687805 -0.010960 0.016163 -0.038367 0.043051 0.001057 0.007350 -0.009304 0.011555 0.015769 -0.014262 0.000553 0.013708 1.900444 1.585243 -0.068371 0.181606 1.548964 -0.425887 2.567126 0.000065 20 H 3.150242 13.785935 4.379090 0.181521 0.948698 0.69812188E+01 0.66210125E+02 1.605013 1.550684 -0.944839 2.457646 0.999038 3.184347 8.748524 0.499996 1.291656 -0.707622 0.009593 -0.004701 0.007473 0.013037 -0.000830 0.001664 -0.006453 0.006247 0.004376 -0.008181 0.001588 0.006592 1.614882 2.037091 -0.152156 0.280976 1.407627 -0.014214 1.399929 0.000271 21 H 2.214940 14.931291 3.864767 0.174778 0.940004 0.66368517E+01 0.61465105E+02 1.528812 1.460474 -0.891603 2.480221 0.999659 3.012482 7.886499 0.548760 1.205194 -0.728045 -0.004474 0.012147 0.003592 0.013434 -0.001982 -0.004260 0.001527 -0.006394 -0.008117 -0.006561 0.000480 0.006080 1.551321 1.275251 -0.063810 -0.024038 2.108060 -0.098766 1.270651 0.001007 22 H 2.166856 13.519841 3.188800 0.182604 0.940572 0.66315110E+01 0.61399500E+02 1.531267 1.460102 -0.833855 2.509143 0.999810 2.993371 7.833860 0.548743 1.205549 -0.728036 -0.003717 -0.007496 -0.007752 0.011406 0.003876 0.001031 0.001541 -0.001272 0.004762 -0.004729 0.000369 0.004360 1.557812 1.229309 0.041667 0.063454 1.555369 0.427118 1.888759 0.000116 23 H 0.546754 15.421829 5.272809 0.144065 0.984454 0.71807870E+01 0.69682428E+02 1.715311 1.625960 -1.561215 2.148301 0.992429 3.793493 11.103616 0.457168 1.380635 -0.684968 0.009056 0.027539 -0.000556 0.028995 -0.000105 -0.013329 0.000148 -0.006237 -0.029362 -0.018535 0.008001 0.010534 1.765554 1.585204 0.017237 -0.147402 2.306772 -0.104577 1.404685 0.000347 24 H -0.553738 16.999876 6.095725 0.126952 0.944307 0.66089654E+01 0.63017695E+02 1.691698 1.579426 -1.307251 2.264274 0.994214 3.762706 11.031800 0.453817 1.415455 -0.678545 0.032567 0.007904 -0.003407 0.033686 -0.003819 -0.001295 -0.001087 0.000696 -0.031000 -0.010572 0.001568 0.009004 1.750654 2.197596 0.194100 -0.227624 1.654227 -0.056729 1.400140 0.000586 25 H 4.427557 14.257962 6.941352 0.118029 0.948930 0.67650546E+01 0.64601800E+02 1.668998 1.576198 -1.246261 2.283314 0.995927 3.724007 10.772203 0.465748 1.377151 -0.686195 -0.008467 -0.031508 0.005610 0.033105 0.004042 -0.002449 0.001374 -0.002400 -0.037192 -0.012923 0.002502 0.010421 1.715136 1.544531 0.225711 -0.063195 2.238426 -0.137642 1.362451 0.000488 26 H 2.898192 15.940132 7.092309 0.088059 1.034367 0.73877321E+01 0.71554859E+02 1.726255 1.616011 -0.950187 2.422101 0.997576 3.622149 10.285240 0.477056 1.325589 -0.698226 -0.040822 -0.008266 0.010298 0.042905 0.000297 -0.006351 -0.003654 0.003046 -0.041815 -0.016166 0.005677 0.010489 1.780589 2.406590 0.193474 -0.201531 1.537245 -0.033603 1.397932 0.000465 27 H 5.582335 18.580238 6.273400 0.083753 1.052267 0.72556679E+01 0.70439589E+02 1.787925 1.629191 -1.163615 2.316418 0.994934 3.817290 11.097112 0.459906 1.371823 -0.687549 0.010877 0.041357 -0.005352 0.043097 0.005872 -0.004695 -0.001220 -0.006740 -0.039129 -0.014311 0.000571 0.013740 1.896762 1.582542 0.190703 -0.031458 2.675214 -0.227248 1.432529 0.000347 28 H 4.605158 9.352595 8.979940 0.181521 0.948702 0.69812543E+01 0.66210429E+02 1.605002 1.550676 -0.944818 2.457651 0.999038 3.184358 8.748502 0.500004 1.291636 -0.707626 -0.009592 0.004699 -0.007471 0.013034 -0.000829 0.001663 -0.006453 0.006246 0.004377 -0.008180 0.001589 0.006592 1.614871 2.037072 -0.152152 0.280971 1.407621 -0.014213 1.399922 0.000289 29 H 5.540460 8.207239 9.494263 0.174770 0.939975 0.66365922E+01 0.61462090E+02 1.528782 1.460449 -0.891590 2.480232 0.999659 3.012432 7.886324 0.548764 1.205199 -0.728044 0.004474 -0.012147 -0.003591 0.013433 -0.001982 -0.004261 0.001527 -0.006391 -0.008117 -0.006561 0.000481 0.006080 1.551289 1.275231 -0.063808 -0.024037 2.108006 -0.098763 1.270631 0.001006 30 H 5.588544 9.618689 10.170230 0.182603 0.940555 0.66313590E+01 0.61397636E+02 1.531236 1.460075 -0.833842 2.509148 0.999810 2.993348 7.833727 0.548754 1.205533 -0.728040 0.003716 0.007493 0.007751 0.011403 0.003876 0.001030 0.001540 -0.001272 0.004760 -0.004729 0.000370 0.004359 1.557780 1.229289 0.041665 0.063452 1.555336 0.427100 1.888713 0.000100 31 H 7.208646 7.716701 8.086221 0.144053 0.984404 0.71803507E+01 0.69677370E+02 1.715286 1.625938 -1.561225 2.148311 0.992428 3.793412 11.103435 0.457158 1.380682 -0.684960 -0.009056 -0.027538 0.000556 0.028994 -0.000104 -0.013327 0.000148 -0.006236 -0.029356 -0.018532 0.008000 0.010532 1.765527 1.585183 0.017236 -0.147399 2.306730 -0.104574 1.404668 0.000350 32 H 8.309138 6.138654 7.263305 0.126951 0.944315 0.66090268E+01 0.63018351E+02 1.691699 1.579426 -1.307228 2.264281 0.994214 3.762710 11.031775 0.453821 1.415442 -0.678547 -0.032567 -0.007903 0.003408 0.033685 -0.003819 -0.001296 -0.001087 0.000697 -0.031001 -0.010572 0.001568 0.009004 1.750655 2.197600 0.194101 -0.227625 1.654225 -0.056730 1.400140 0.000592 33 H 3.327843 8.880568 6.417678 0.118033 0.948957 0.67652802E+01 0.64604363E+02 1.669010 1.576210 -1.246209 2.283329 0.995928 3.724050 10.772290 0.465754 1.377125 -0.686199 0.008466 0.031507 -0.005610 0.033103 0.004042 -0.002450 0.001373 -0.002401 -0.037193 -0.012923 0.002502 0.010421 1.715149 1.544543 0.225713 -0.063196 2.238444 -0.137643 1.362460 0.000483 34 H 4.857208 7.198398 6.266721 0.088077 1.034372 0.73877736E+01 0.71555239E+02 1.726242 1.616001 -0.950148 2.422115 0.997576 3.622146 10.285172 0.477065 1.325565 -0.698230 0.040822 0.008266 -0.010296 0.042904 0.000297 -0.006351 -0.003654 0.003047 -0.041814 -0.016166 0.005677 0.010489 1.780575 2.406564 0.193470 -0.201527 1.537236 -0.033602 1.397924 0.000478 35 H 2.173065 4.558292 7.085630 0.083711 1.052321 0.72561174E+01 0.70445125E+02 1.787997 1.629251 -1.163676 2.316381 0.994933 3.817437 11.097673 0.459893 1.371838 -0.687546 -0.010876 -0.041356 0.005353 0.043096 0.005873 -0.004695 -0.001220 -0.006739 -0.039131 -0.014311 0.000571 0.013740 1.896842 1.582602 0.190714 -0.031461 2.675345 -0.227264 1.432579 0.000349 36 H 8.320513 12.325126 12.589550 0.181417 0.950210 0.69956879E+01 0.66392266E+02 1.607976 1.553309 -0.949412 2.455854 0.998977 3.186367 8.761590 0.499002 1.293352 -0.707277 0.009535 0.008544 0.000036 0.012804 0.002009 -0.000025 0.001055 -0.003374 -0.024804 -0.008350 0.001533 0.006817 1.617925 2.041753 0.320546 -0.008793 1.416531 0.010445 1.395492 -0.000218 37 H 7.385212 11.307031 11.854803 0.174802 0.939912 0.66341935E+01 0.61423579E+02 1.527566 1.459240 -0.886594 2.482173 0.999666 3.011132 7.877374 0.549620 1.203640 -0.728407 -0.004432 -0.003080 -0.012385 0.013510 -0.002768 0.003769 0.002564 0.000409 0.012111 -0.006664 0.000611 0.006053 1.550082 1.274100 0.011232 0.067342 1.564288 0.411865 1.811859 0.000616 38 H 4.751991 3.714504 0.056108 0.182350 0.941492 0.66387630E+01 0.61482721E+02 1.532306 1.460931 -0.832636 2.509588 0.999821 2.993929 7.836045 0.548576 1.205601 -0.728037 -0.003674 -0.003052 0.010605 0.011631 -0.001069 -0.003960 -0.001585 -0.001278 0.005085 -0.004849 0.000360 0.004489 1.558928 1.229892 0.034251 -0.068072 1.436492 -0.358651 2.010400 -0.000432 39 H 5.717024 12.281162 10.725965 0.145162 0.981213 0.71510282E+01 0.69318782E+02 1.711372 1.622474 -1.567188 2.146602 0.992451 3.784812 11.070737 0.457726 1.380443 -0.685020 0.009018 -0.014080 -0.023514 0.028853 -0.011415 0.006728 0.007573 0.007007 0.010903 -0.018386 0.007945 0.010441 1.761359 1.581679 -0.135762 0.058535 1.716760 0.441249 1.985637 0.000132 40 H 4.616532 12.204804 8.947878 0.127361 0.943094 0.65988147E+01 0.62900977E+02 1.690782 1.578609 -1.310027 2.263376 0.994135 3.760668 11.026509 0.453733 1.416167 -0.678414 0.032332 -0.007028 -0.005498 0.033540 0.000848 0.003982 0.007016 0.011176 0.000104 -0.010501 0.001466 0.009035 1.749675 2.196326 -0.294038 -0.054376 1.512036 0.138288 1.540664 0.000460 41 H 1.842426 14.308097 10.899633 0.117414 0.948593 0.67604890E+01 0.64525229E+02 1.666356 1.573972 -1.236605 2.287203 0.996007 3.718786 10.742342 0.466990 1.374192 -0.686799 -0.008417 0.020701 0.024479 0.033145 -0.004237 -0.002427 0.007869 0.013489 0.011272 -0.012891 0.002298 0.010593 1.712298 1.542290 -0.167078 -0.163368 1.697797 0.446683 1.896806 0.000301 42 H 8.068460 13.597743 9.367352 0.087423 1.035841 0.73984195E+01 0.71674311E+02 1.726913 1.616397 -0.943977 2.424282 0.997638 3.623084 10.284368 0.477412 1.324307 -0.698492 -0.040953 0.012946 0.002266 0.043011 -0.005872 0.002956 0.010190 0.014588 -0.007502 -0.016270 0.005606 0.010665 1.781343 2.408319 -0.271823 -0.066951 1.462222 0.077168 1.473487 0.000316 43 H 2.997204 11.568494 7.490408 0.082751 1.054912 0.72733490E+01 0.70600032E+02 1.785163 1.626825 -1.142854 2.324079 0.995266 3.812191 11.053672 0.462442 1.364515 -0.688996 0.010950 -0.025444 -0.033417 0.043405 -0.007144 -0.002968 0.010638 0.009464 0.009338 -0.014415 0.000364 0.014051 1.893644 1.580002 -0.122423 -0.149241 1.936872 0.650328 2.164058 0.000380 44 H -0.565113 10.813404 0.769480 0.181415 0.950210 0.69956815E+01 0.66392184E+02 1.607976 1.553309 -0.949392 2.455863 0.998977 3.186363 8.761575 0.499002 1.293353 -0.707277 -0.009537 -0.008545 -0.000036 0.012805 0.002009 -0.000024 0.001055 -0.003373 -0.024805 -0.008350 0.001533 0.006817 1.617925 2.041754 0.320548 -0.008793 1.416531 0.010445 1.395490 -0.000215 45 H 0.370188 11.831499 1.504227 0.174796 0.939929 0.66343514E+01 0.61425459E+02 1.527592 1.459263 -0.886622 2.482159 0.999666 3.011163 7.877504 0.549612 1.203649 -0.728405 0.004432 0.003080 0.012385 0.013510 -0.002768 0.003769 0.002564 0.000410 0.012111 -0.006664 0.000611 0.006053 1.550109 1.274119 0.011232 0.067344 1.564315 0.411877 1.811894 0.000630 46 H 3.003409 19.424026 13.302922 0.182345 0.941504 0.66388690E+01 0.61483957E+02 1.532321 1.460944 -0.832645 2.509583 0.999821 2.993948 7.836115 0.548572 1.205604 -0.728036 0.003674 0.003053 -0.010605 0.011632 -0.001069 -0.003960 -0.001586 -0.001278 0.005086 -0.004849 0.000360 0.004490 1.558944 1.229901 0.034252 -0.068073 1.436505 -0.358658 2.010426 -0.000435 47 H 2.038376 10.857368 2.633065 0.145156 0.981243 0.71512963E+01 0.69321994E+02 1.711402 1.622499 -1.567215 2.146584 0.992451 3.784879 11.070964 0.457725 1.380434 -0.685022 -0.009018 0.014079 0.023515 0.028853 -0.011416 0.006730 0.007574 0.007006 0.010900 -0.018388 0.007945 0.010442 1.761391 1.581703 -0.135766 0.058535 1.716792 0.441265 1.985677 0.000137 48 H 3.138868 10.933726 4.411152 0.127366 0.943085 0.65987411E+01 0.62900106E+02 1.690771 1.578600 -1.310009 2.263385 0.994135 3.760649 11.026442 0.453734 1.416168 -0.678414 -0.032331 0.007028 0.005498 0.033540 0.000849 0.003981 0.007015 0.011175 0.000104 -0.010499 0.001465 0.009034 1.749664 2.196307 -0.294034 -0.054374 1.512028 0.138287 1.540657 0.000466 49 H 5.912974 8.830433 2.459397 0.117410 0.948586 0.67604303E+01 0.64524573E+02 1.666355 1.573971 -1.236630 2.287194 0.996007 3.718776 10.742329 0.466987 1.374201 -0.686797 0.008418 -0.020702 -0.024480 0.033147 -0.004237 -0.002427 0.007869 0.013487 0.011273 -0.012891 0.002297 0.010593 1.712297 1.542288 -0.167079 -0.163369 1.697797 0.446685 1.896805 0.000296 50 H -0.313060 9.540787 3.991678 0.087420 1.035834 0.73983664E+01 0.71673722E+02 1.726913 1.616397 -0.943993 2.424277 0.997638 3.623077 10.284368 0.477409 1.324316 -0.698490 0.040954 -0.012947 -0.002267 0.043012 -0.005873 0.002956 0.010190 0.014588 -0.007504 -0.016271 0.005606 0.010665 1.781342 2.408318 -0.271823 -0.066951 1.462222 0.077168 1.473487 0.000301 51 H 4.758196 11.570036 5.868622 0.082742 1.054917 0.72733887E+01 0.70600517E+02 1.785170 1.626831 -1.142857 2.324077 0.995266 3.812206 11.053725 0.462441 1.364518 -0.688996 -0.010951 0.025444 0.033419 0.043407 -0.007145 -0.002969 0.010638 0.009463 0.009339 -0.014415 0.000364 0.014051 1.893652 1.580009 -0.122423 -0.149241 1.936880 0.650331 2.164066 0.000382 52 C 4.869873 20.378874 10.104770 -0.589071 27.195452 0.43815860E+03 0.10304081E+05 7.584638 6.711145 0.269233 2.040305 0.998524 32.412291 92.689202 0.675671 0.385472 -1.086751 -0.022860 -0.014870 -0.024743 0.036822 0.013545 0.010484 -0.001607 0.001944 0.040904 -0.022400 0.003453 0.018947 7.867983 8.221564 1.047124 1.015520 7.839743 -0.102014 7.542643 0.006067 53 C 3.811261 19.751820 9.247922 0.528290 24.093365 0.28265593E+03 0.60140652E+04 7.681518 5.946684 -0.102606 2.021229 0.999009 22.629203 63.493650 0.613583 0.469162 -1.024878 0.025605 0.032052 -0.018044 0.044817 -0.032643 0.010749 0.017087 0.012476 -0.067148 -0.042271 -0.002266 0.044537 8.691639 8.655692 3.497270 0.339183 7.780130 -1.877470 9.639095 0.004118 54 C 2.938779 18.837154 9.847609 -0.514034 45.402504 0.61475626E+03 0.15756246E+05 10.854146 8.167026 0.056920 1.939249 0.999396 35.067958 105.169220 0.587354 0.406870 -1.070681 0.002165 -0.022397 -0.000386 0.022505 0.011326 0.037114 -0.033232 0.003647 0.101258 -0.055825 -0.005710 0.061535 12.598854 15.400036 6.536003 -0.549721 11.243274 -3.104773 11.153251 0.001392 55 C 1.813470 18.289928 9.257273 0.387459 29.444736 0.32093396E+03 0.70446709E+04 8.665732 6.251935 -0.158743 1.980582 0.999214 24.437968 69.512463 0.610965 0.456714 -1.032395 0.000305 0.017228 -0.056906 0.059457 -0.039891 0.004764 -0.002980 -0.045306 -0.083932 -0.033253 -0.026890 0.060143 10.484104 11.801666 4.183239 -1.332475 7.725457 -2.942276 11.925189 0.005407 56 C 0.836291 17.553892 10.122538 0.061550 35.935650 0.40676174E+03 0.93604940E+04 9.538127 6.750789 -0.002154 2.014706 0.999207 26.285882 73.609570 0.633501 0.420146 -1.066902 -0.016890 -0.017251 0.011134 0.026587 -0.006996 0.003099 0.013993 -0.009928 0.023904 -0.016931 -0.002098 0.019029 11.956916 13.851806 3.825282 -2.698967 8.594085 -5.299834 13.424856 0.005333 57 C 1.156589 17.034664 11.358515 -0.173742 35.535158 0.45737566E+03 0.10941233E+05 9.560798 7.262657 -0.061246 1.960955 0.998308 29.927702 88.125010 0.592057 0.432463 -1.049267 -0.008771 -0.006265 -0.012703 0.016660 -0.008166 0.004282 0.017528 0.000350 -0.055358 -0.028460 0.007892 0.020568 11.251958 12.293385 2.156827 -1.404479 7.669637 -4.526552 13.792851 0.001220 58 C 7.277150 17.407424 9.715755 -0.172153 33.703835 0.45788833E+03 0.10924300E+05 9.119006 7.186247 0.115406 2.009657 0.999652 29.810564 86.822563 0.607010 0.422937 -1.058242 0.013511 -0.008075 0.007822 0.017576 -0.012885 0.004534 0.001445 -0.025098 0.031694 -0.023920 0.011102 0.012817 10.345323 13.459201 2.349775 -0.974775 6.739805 -3.107419 10.836964 -0.000019 59 C 6.362014 16.815541 10.552565 0.090270 26.111937 0.33032512E+03 0.72859465E+04 7.758363 6.151792 0.252327 2.100395 0.999755 26.022311 73.624386 0.646351 0.429628 -1.050790 0.023913 -0.009469 0.037573 0.045533 -0.014863 0.012801 0.030388 -0.012949 -0.072936 -0.046482 0.010088 0.036394 8.723011 10.296751 1.391886 -0.415077 5.696110 -2.843236 10.176170 -0.006215 60 C 7.927830 16.462911 12.118243 0.079360 27.437338 0.33779989E+03 0.74994230E+04 8.049744 6.219339 0.209789 2.080211 0.999778 26.398532 75.154703 0.642507 0.429398 -1.049977 -0.037860 0.005819 -0.030815 0.049161 -0.027569 0.010530 0.018682 -0.067392 0.022297 -0.051846 0.006409 0.045437 9.289207 11.263417 1.618355 -0.976566 5.723423 -2.818998 10.880781 -0.004658 61 C 2.885527 2.759656 3.254260 -0.589088 27.195978 0.43817001E+03 0.10304423E+05 7.584755 6.711250 0.269216 2.040293 0.998524 32.412736 92.691004 0.675662 0.385474 -1.086749 0.022852 0.014883 0.024733 0.036816 0.013548 0.010487 -0.001597 0.001924 0.040886 -0.022398 0.003451 0.018947 7.868105 8.221685 1.047155 1.015557 7.839878 -0.102012 7.542751 0.006044 62 C 3.944139 3.386710 4.111108 0.528288 24.093417 0.28265681E+03 0.60140856E+04 7.681509 5.946678 -0.102598 2.021232 0.999009 22.629236 63.493653 0.613586 0.469160 -1.024880 -0.025609 -0.032033 0.018046 0.044806 -0.032644 0.010761 0.017090 0.012489 -0.067135 -0.042280 -0.002255 0.044536 8.691628 8.655684 3.497271 0.339188 7.780127 -1.877457 9.639073 0.004070 63 C 4.816621 4.301376 3.511421 -0.514015 45.401832 0.61474455E+03 0.15755868E+05 10.854045 8.166948 0.056919 1.939254 0.999396 35.067562 105.167719 0.587357 0.406870 -1.070681 -0.002174 0.022402 0.000394 0.022510 0.011324 0.037117 -0.033235 0.003648 0.101278 -0.055829 -0.005715 0.061544 12.598742 15.399911 6.535953 -0.549708 11.243176 -3.104734 11.153138 0.001412 64 C 5.941930 4.848602 4.101757 0.387500 29.444246 0.32092760E+03 0.70444919E+04 8.665614 6.251853 -0.158762 1.980584 0.999214 24.437701 69.511365 0.610973 0.456711 -1.032398 -0.000320 -0.017224 0.056912 0.059462 -0.039883 0.004758 -0.002991 -0.045308 -0.083925 -0.033240 -0.026896 0.060137 10.483960 11.801508 4.183179 -1.332455 7.725351 -2.942223 11.925021 0.005488 65 C 6.919109 5.584638 3.236492 0.061503 35.936437 0.40677081E+03 0.93607679E+04 9.538303 6.750892 -0.002181 2.014688 0.999207 26.286249 73.611183 0.633491 0.420149 -1.066898 0.016880 0.017263 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0.131253 0.079856 -0.114271 0.191474 -0.053921 0.091230 0.040857 -0.044604 -0.008854 -0.132623 0.051753 0.080870 10.372380 12.112764 1.235057 -0.028301 6.386705 -2.958449 12.617670 0.004367 107 N 1.096354 6.787610 1.606023 -0.263882 36.549114 0.53233207E+03 0.12916903E+05 9.155768 7.459960 0.225458 2.079488 0.999432 28.389800 77.920477 0.643886 0.392032 -1.101128 -0.131256 -0.079857 0.114286 0.191485 -0.053913 0.091225 0.040856 -0.044592 -0.008886 -0.132612 0.051748 0.080864 10.372289 12.112652 1.235039 -0.028279 6.386649 -2.958423 12.617566 0.004359 108 N 4.073910 17.428634 6.681252 -0.258171 36.363467 0.52896695E+03 0.12812823E+05 9.120560 7.432599 0.224412 2.081045 0.999422 28.298336 77.560153 0.645663 0.391637 -1.101585 0.130672 -0.138493 -0.011995 0.190786 0.104803 0.001060 -0.009266 0.010996 0.155085 -0.131099 0.050886 0.080213 10.331084 12.065026 -0.634773 -1.051078 13.565075 -1.214060 5.363151 0.000136 109 N 3.681490 5.709896 6.677778 -0.258170 36.363612 0.52896860E+03 0.12812875E+05 9.120576 7.432604 0.224431 2.081048 0.999422 28.298430 77.560475 0.645663 0.391637 -1.101586 -0.130664 0.138486 0.012010 0.190776 0.104804 0.001060 -0.009263 0.010981 0.155072 -0.131097 0.050882 0.080215 10.331106 12.065040 -0.634759 -1.051082 13.565122 -1.214061 5.363155 0.000118 110 N 1.488779 12.497506 8.283801 -0.261120 36.487562 0.53138691E+03 0.12886235E+05 9.140299 7.449707 0.227203 2.080744 0.999457 28.360473 77.777072 0.644900 0.391651 -1.101567 0.131566 0.059131 0.126399 0.191788 -0.052553 -0.092157 -0.031767 -0.059899 -0.056091 -0.132660 0.051354 0.081305 10.352387 12.089146 -0.593368 1.079345 8.482990 4.167063 10.485024 0.000187 111 N 6.266621 10.641024 5.075229 -0.261097 36.486871 0.53137455E+03 0.12885845E+05 9.140140 7.449584 0.227229 2.080757 0.999457 28.360151 77.775610 0.644910 0.391647 -1.101571 -0.131575 -0.059119 -0.126404 0.191794 -0.052550 -0.092159 -0.031761 -0.059898 -0.056090 -0.132656 0.051349 0.081307 10.352195 12.088945 -0.593378 1.079273 8.482858 4.166971 10.484781 0.000174 112 O 1.485416 18.397521 8.036124 -0.465222 40.518865 0.58479231E+03 0.14393947E+05 9.559146 7.624489 0.001726 2.062588 0.995441 27.290151 73.202018 0.667539 0.372779 -1.125402 0.033559 0.007047 0.051602 0.061957 -0.031900 0.002904 0.000930 -0.048340 0.170014 -0.068431 0.011682 0.056749 11.142098 8.167933 0.543180 -0.428294 7.968765 -4.123927 17.289595 0.045941 113 O 6.360723 4.681081 8.042136 -0.480681 36.347196 0.55183838E+03 0.13349435E+05 8.757729 7.331481 0.293934 2.164581 0.995920 26.777018 70.550248 0.693190 0.365261 -1.134357 -0.008551 -0.024718 0.030180 0.039937 -0.033818 0.003338 0.004353 0.014018 0.160649 -0.061573 0.007762 0.053811 9.664985 7.102260 0.616455 1.224422 7.664566 -2.407928 14.228128 0.046289 114 O 6.269984 4.741009 5.322906 -0.465241 40.519875 0.58480918E+03 0.14394479E+05 9.559342 7.624629 0.001710 2.062576 0.995441 27.290473 73.203410 0.667529 0.372782 -1.125399 -0.033597 -0.007077 -0.051588 0.061969 -0.031888 0.002911 0.000930 -0.048341 0.169988 -0.068418 0.011678 0.056740 11.142345 8.168109 0.543215 -0.428353 7.968931 -4.124047 17.289994 0.045974 115 O 1.394677 18.457449 5.316894 -0.480675 36.346877 0.55183278E+03 0.13349272E+05 8.757709 7.331469 0.293889 2.164570 0.995920 26.776829 70.549802 0.693187 0.365263 -1.134354 0.008589 0.024761 -0.030154 0.039952 -0.033816 0.003341 0.004347 0.014021 0.160664 -0.061573 0.007757 0.053816 9.664956 7.102246 0.616454 1.224427 7.664553 -2.407900 14.228068 0.046297 116 O 6.655684 13.186417 6.767284 -0.470470 40.709717 0.58814469E+03 0.14498212E+05 9.592122 7.649166 0.005785 2.062384 0.995505 27.360682 73.463672 0.666040 0.373057 -1.125111 0.031694 0.042114 -0.031043 0.061170 0.018097 0.026027 -0.025755 -0.091963 0.037275 -0.067707 0.012402 0.055305 11.182172 8.196562 -0.646849 -0.257429 18.601598 -1.979928 6.748357 0.043990 117 O 1.190453 12.337001 5.284031 -0.485072 36.547716 0.55561802E+03 0.13466039E+05 8.796802 7.362313 0.217205 2.138180 0.995436 26.852036 70.852193 0.690811 0.365834 -1.133726 -0.007225 0.038518 0.005262 0.039542 0.019946 0.027281 -0.039722 -0.046765 -0.023251 -0.061072 0.007856 0.053216 9.709629 7.133589 0.754794 -1.152492 14.743788 -1.644029 7.251508 0.044464 118 O 1.099716 9.952113 6.591746 -0.470420 40.708097 0.58811567E+03 0.14497300E+05 9.591847 7.648954 0.005728 2.062381 0.995505 27.360019 73.461091 0.666054 0.373055 -1.125114 -0.031694 -0.042112 0.031061 0.061178 0.018094 0.026027 -0.025758 -0.091980 0.037257 -0.067711 0.012397 0.055314 11.181847 8.196300 -0.646812 -0.257416 18.601065 -1.979888 6.748175 0.043912 119 O 6.564947 10.801529 8.074999 -0.485004 36.545615 0.55557814E+03 0.13464806E+05 8.796424 7.362010 0.217164 2.138188 0.995436 26.851156 70.848745 0.690832 0.365830 -1.133731 0.007242 -0.038521 -0.005263 0.039548 0.019945 0.027279 -0.039721 -0.046781 -0.023275 -0.061072 0.007850 0.053222 9.709202 7.133274 0.754777 -1.152419 14.743138 -1.643975 7.251193 0.044545 120 O 4.070553 14.693122 11.914652 -0.465563 40.515870 0.58495540E+03 0.14398089E+05 9.557290 7.624972 0.002380 2.062903 0.995454 27.293116 73.195763 0.667635 0.372722 -1.125513 0.032257 -0.047523 -0.020096 0.060851 0.013188 -0.028744 0.025196 -0.093479 0.031551 -0.067577 0.011935 0.055641 11.137378 8.166823 0.097555 0.680780 11.382411 6.092071 13.862899 0.057075 121 O 3.775585 6.120448 0.032863 -0.481120 36.460659 0.55408173E+03 0.13419138E+05 8.781882 7.351616 0.209670 2.136766 0.995304 26.814847 70.722137 0.691405 0.365783 -1.133797 -0.007966 -0.014095 -0.036269 0.039719 0.014173 -0.030894 0.035413 -0.054815 -0.046036 -0.061332 0.007953 0.053379 9.691677 7.122185 -1.372242 -0.078122 10.528563 4.055690 11.424284 0.056209 122 O 3.684847 8.445408 1.444378 -0.465556 40.515056 0.58494145E+03 0.14397662E+05 9.557179 7.624895 0.002370 2.062907 0.995453 27.292784 73.194691 0.667636 0.372723 -1.125512 -0.032256 0.047521 0.020085 0.060844 0.013191 -0.028742 0.025196 -0.093476 0.031559 -0.067576 0.011937 0.055639 11.137233 8.166724 0.097541 0.680751 11.382282 6.091976 13.862694 0.057090 123 O 3.979815 17.018082 13.326167 -0.481124 36.460951 0.55408661E+03 0.13419291E+05 8.781941 7.351659 0.209673 2.136764 0.995304 26.814954 70.722597 0.691401 0.365784 -1.133795 0.007975 0.014093 0.036273 0.039723 0.014170 -0.030895 0.035409 -0.054814 -0.046040 -0.061331 0.007954 0.053377 9.691748 7.122228 -1.372252 -0.078125 10.528649 4.055730 11.424367 0.056179 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.978745 The total net atomic charge of the unit cell is 0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 51566 The rms potential error without charges in kcal/mol is= 2.29455 The rms potential error with partial charges in kcal/mol is= 0.53207 The RRMSE value at monopole order= 0.23188 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.51024 The RRMSE value at monopole order with cloud penetration is= 0.22237 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25962 The RRMSE value at dipole order= 0.11314 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25334 The RRMSE value at dipole order with cloud penetration= 0.11041 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.